Gaussian 09 GINC-KIMIK2028 CBGUSER 000111951 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 336.28909999999973 0 1 AuxInfo=1/0/N:18,19,20,17,12,13,14,25,23,24,9,21,22,10,8,11,16,15,6,7,5,2,3,4,1/E:(1,2,3)(5,6,7)(9,10)(12,13)(22,23,24)/CRV:8.3,9.3,10.3,12.3,13.3,17.3,18.3,21.1/rA:57SiOOOO1NNCCCCCCCC3C3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s1;s8;s6s9;s7;s2;s3;s4;s5s6s7;s11;s11;s12;s13;s14;s16;s16;s21;s22;s23s24;s8;s8;s9;s9;s10;s10;s6;s11;s12;s12;s13;s13;s14;s14;s7;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2303.inp" -scrdir="/scratch/" chk=000111951.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000111951 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 28 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 23 23 24 24 25 2 3 4 8 12 13 14 15 10 15 32 11 15 40 9 26 27 10 28 29 30 31 16 17 33 18 34 35 19 36 37 20 38 39 21 22 41 42 43 44 45 46 47 48 49 50 51 52 23 53 24 54 25 55 25 56 57 1.6776 1.677 1.6779 1.8787 1.4203 1.4203 1.4207 1.2303 1.4371 1.3964 1.0154 1.4439 1.3926 1.0158 1.5348 1.0965 1.0958 1.5265 1.0972 1.0979 1.0952 1.0954 1.5134 1.5273 1.098 1.5138 1.0969 1.0969 1.5139 1.0967 1.0969 1.5138 1.097 1.0969 1.3951 1.395 1.0962 1.0956 1.0954 1.0951 1.095 1.0937 1.0951 1.0951 1.0936 1.095 1.095 1.0937 1.3949 1.0863 1.3948 1.0867 1.3947 1.0861 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 2 2 2 3 3 4 1 1 1 10 10 15 11 11 15 1 1 1 9 9 26 8 8 8 10 10 28 6 6 6 9 9 30 7 7 7 16 16 17 2 2 2 18 18 34 3 3 3 19 19 36 4 4 4 20 20 38 5 5 6 11 11 21 11 11 11 41 41 42 12 12 12 44 44 45 13 13 13 47 47 48 14 14 14 50 50 51 16 16 23 16 16 24 21 21 25 22 22 25 23 23 24 1 1 1 1 1 1 2 3 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 3 4 8 4 8 8 12 13 14 15 32 32 15 40 40 9 26 27 26 27 27 10 28 29 28 29 29 9 30 31 30 31 31 16 17 33 17 33 33 18 34 35 34 35 35 19 36 37 36 37 37 20 38 39 38 39 39 6 7 7 21 22 22 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 23 53 53 24 54 54 25 55 55 25 56 56 24 57 57 108.9348 108.6707 109.9989 109.3154 110.5801 109.3088 119.5049 119.5863 119.37 123.4326 118.2212 118.3461 122.8212 118.7586 118.2935 115.2764 108.4782 107.3017 109.0904 109.9603 106.3536 112.4551 109.9786 109.6643 108.761 109.0724 106.7386 112.6034 107.2703 109.1045 110.2879 109.5997 107.838 111.4555 110.0978 106.7892 112.5863 107.9743 107.6714 109.0122 110.4818 110.4735 109.1431 108.8338 108.8648 109.0163 110.4348 110.4362 108.9154 109.1532 108.8557 109.007 110.4047 110.4217 109.0775 109.0848 108.818 124.199 124.286 111.515 119.9927 120.0126 119.9947 111.3826 110.8048 111.1494 107.5362 107.7024 108.1061 110.6197 110.637 110.9497 106.9224 108.7823 108.8156 110.6177 110.6251 110.9649 106.9031 108.8105 108.8046 110.6247 110.6245 110.9647 106.9007 108.8053 108.8056 120.0009 121.7137 118.2799 119.993 120.7199 119.2871 120.0 120.0108 119.9891 120.0087 120.0076 119.9838 120.0027 119.9907 120.0066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 3 4 8 2 4 8 2 3 8 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 1 1 1 15 15 15 32 32 32 10 10 32 32 15 15 15 40 40 40 11 11 40 40 1 1 1 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 7 7 17 17 33 33 7 7 7 16 16 16 33 33 33 2 2 2 34 34 34 35 35 35 3 3 3 36 36 36 37 37 37 4 4 4 38 38 38 39 39 39 11 11 22 22 11 11 21 21 16 16 53 53 16 16 54 54 21 21 55 55 22 22 56 56 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 2 2 2 3 3 3 4 4 4 8 8 8 8 8 8 8 8 8 12 12 12 13 13 13 14 14 14 10 10 10 10 10 10 15 15 15 15 11 11 11 11 11 11 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 12 12 12 13 13 13 14 14 14 9 26 27 9 26 27 9 26 27 18 34 35 19 36 37 20 38 39 9 30 31 9 30 31 5 7 5 7 16 17 33 16 17 33 5 6 5 6 10 28 29 10 28 29 10 28 29 6 30 31 6 30 31 6 30 31 21 22 21 22 21 22 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 52 23 53 23 53 24 54 24 54 25 55 25 55 25 56 25 56 24 57 24 57 23 57 23 57 178.6448 59.6298 -60.0009 -178.9944 -60.3828 60.0064 59.9391 -58.8368 179.9994 -60.7594 176.6154 62.0939 59.6058 -63.0194 -177.5408 179.999 57.3737 -57.1477 -179.9967 -60.0655 60.4576 179.9938 -60.3811 60.0755 -179.9983 60.2016 -60.1789 -89.9996 148.4831 31.9207 89.8776 -31.6398 -148.2021 0.0301 179.9994 -179.8468 0.1224 88.3079 -146.0136 -29.3962 -87.5269 38.1516 154.7689 -0.0278 -179.997 175.8253 -4.1439 178.2279 -60.4032 56.6836 -59.4741 61.8947 178.9815 56.8014 178.1703 -64.7429 -59.1476 60.638 179.2128 178.7909 -61.4235 57.1513 62.7335 -177.4809 -58.9061 34.3079 -145.7135 -89.9809 89.9977 151.2947 -28.7267 -62.8512 56.8135 177.0424 62.1826 -178.1527 -57.9238 -178.916 -59.2513 60.9776 -59.1951 59.1012 179.9799 -179.9502 -61.6539 59.2248 61.3629 179.6592 -59.4621 -59.1788 59.0848 179.9517 -179.7414 -61.4777 59.3892 61.5293 179.7929 -59.3402 -59.1276 59.1371 -179.9952 61.4905 179.7552 -59.3771 -179.7709 -61.5061 59.3616 179.9912 0.8591 0.0126 -179.1195 -179.9912 -0.1009 -0.0127 179.8776 -0.0075 -179.8888 179.1541 -0.7272 0.0075 179.9706 -179.8843 0.0787 0.0023 -179.9799 179.8837 -0.0986 -0.0024 179.9799 -179.9654 0.0169 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 300 342 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23871 NPrTT= 117990 LenC2= 19587 LenP2D= 57352. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 9.51D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00163 0.00217 0.00403 0.00417 0.00454 0.00503 0.00582 0.00585 0.00752 0.00835 0.00963 0.01286 0.01351 0.01416 0.01507 0.01547 0.01882 0.02064 0.02156 0.02159 0.02161 0.02161 0.02167 0.02175 0.02181 0.02224 0.02657 0.03203 0.03584 0.03935 0.04440 0.04783 0.04862 0.04987 0.05184 0.05379 0.05409 0.05429 0.05525 0.05542 0.05678 0.05732 0.05750 0.05791 0.05798 0.05813 0.05840 0.05854 0.05920 0.06006 0.06087 0.06729 0.07398 0.08057 0.08499 0.08589 0.09909 0.11160 0.11233 0.11253 0.11801 0.12372 0.12876 0.13211 0.13457 0.13651 0.13690 0.14091 0.15789 0.15889 0.15946 0.15985 0.15991 0.15996 0.15999 0.16000 0.16001 0.16001 0.16001 0.16003 0.16007 0.16012 0.16018 0.16033 0.16097 0.16152 0.16200 0.17213 0.17900 0.18896 0.20343 0.20879 0.21704 0.21952 0.21987 0.21998 0.22026 0.22101 0.22222 0.22298 0.22828 0.23596 0.24543 0.24927 0.25068 0.25585 0.25930 0.29136 0.29740 0.30347 0.30952 0.30988 0.31259 0.31675 0.33949 0.33951 0.33980 0.34013 0.34023 0.34041 0.34058 0.34072 0.34098 0.34133 0.34154 0.34172 0.34186 0.34215 0.34232 0.34234 0.34237 0.34243 0.34245 0.34300 0.34307 0.34382 0.34396 0.34460 0.35002 0.35214 0.35261 0.35275 0.35277 0.36107 0.37514 0.38211 0.38746 0.39044 0.39832 0.41791 0.41984 0.42208 0.42473 0.42545 0.45047 0.45188 0.45918 0.46349 0.46489 0.46513 0.46720 0.49771 0.55062 0.89429 RFO step: Lambda=-3.29925402D-08. 1 2 3 0.00119253 0.00000112 0.00000000 0.00000047 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 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3.26157 3.27059 3.57730 2.78972 2.77198 2.77971 2.40521 2.78809 2.63558 1.92735 2.78637 2.64285 1.92852 2.92476 2.09535 2.09358 2.93047 2.09346 2.08695 2.09078 2.08970 2.90408 2.92392 2.08981 2.88799 2.09686 2.09496 2.89054 2.10065 2.09870 2.88969 2.09772 2.09570 2.67810 2.67547 2.09232 2.08829 2.08431 2.08517 2.08639 2.08971 2.08526 2.08536 2.09108 2.08618 2.08606 2.09084 2.66957 2.07316 2.67140 2.07337 2.67389 2.07145 2.67200 2.07123 2.07078 1.78049 1.95287 1.98916 1.92473 1.98185 1.83786 2.21076 2.17560 2.17659 2.11676 2.06446 2.09067 2.10825 2.06613 2.10741 1.98115 1.89392 1.87193 1.93773 1.91445 1.85961 1.97736 1.92559 1.92832 1.88878 1.87752 1.86189 1.99050 1.86688 1.89809 1.92587 1.89544 1.88421 1.97041 1.90452 1.86378 1.93822 1.88049 1.90389 1.87564 1.91948 1.92376 1.92973 1.92750 1.88806 1.88146 1.91688 1.92438 1.92714 1.93507 1.87926 1.88631 1.91111 1.91372 1.93262 1.93929 1.88083 2.14151 2.13401 2.00766 2.11644 2.09344 2.07272 1.93975 1.93275 1.92273 1.90049 1.87276 1.89377 1.92417 1.92870 1.91813 1.89081 1.90002 1.90144 1.92437 1.92238 1.93157 1.88637 1.90005 1.89823 1.92581 1.92604 1.92986 1.88868 1.89575 1.89676 2.10688 2.08834 2.08783 2.10790 2.08345 2.09169 2.09673 2.09327 2.09319 2.09591 2.09261 2.09463 2.08618 2.09832 2.09866 -2.78967 1.43637 -0.64641 -2.85278 -0.77559 1.28218 0.83017 -1.13869 3.00002 -0.96297 -3.12606 1.15453 1.06600 -1.09709 -3.09970 -3.10977 1.01032 -0.99228 3.11824 -1.06336 1.01686 2.96968 -1.21303 0.85512 -2.96138 1.21513 -0.84504 -1.16466 2.98424 0.95342 1.81565 -0.31864 -2.34946 -0.00369 3.14111 -2.98161 0.16319 1.41570 -2.70336 -0.64775 -1.78216 0.38197 2.43757 0.10121 -3.04358 -2.98278 0.15562 3.00350 -1.15910 0.89546 -1.14062 0.97997 3.03453 0.90998 3.03057 -1.19805 -0.92528 1.17631 -3.04482 -3.06640 -0.96481 1.09724 1.21124 -2.97035 -0.90830 0.78626 -2.39253 -1.35922 1.74517 2.83992 -0.33888 -1.08778 1.02701 3.12206 1.09522 -3.07318 -0.97812 -3.11796 -1.00317 1.09188 -1.04866 1.04105 3.14010 3.13943 -1.05404 1.04501 1.05035 3.14006 -1.04407 -1.05626 1.02406 3.12371 3.13292 -1.06994 1.02971 1.05161 3.13193 -1.05160 -1.02836 1.05806 -3.12603 1.06484 -3.13193 -1.03284 -3.12876 -1.04234 1.05675 3.09889 -0.05987 -0.00593 3.11850 -3.09594 0.06336 0.00938 -3.11451 -0.00204 3.13784 -3.12647 0.01341 -0.00486 -3.13770 3.11894 -0.01389 0.00665 3.13997 -3.13323 0.00008 -0.00323 -3.13655 3.12959 -0.00373 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000007 0.005006 0.001193 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.721687e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 23 23 24 24 25 2 3 4 8 12 13 14 15 10 15 32 11 15 40 9 26 27 10 28 29 30 31 16 17 33 18 34 35 19 36 37 20 38 39 21 22 41 42 43 44 45 46 47 48 49 50 51 52 23 53 24 54 25 55 25 56 57 1.7154 1.7259 1.7307 1.893 1.4763 1.4667 1.471 1.2728 1.4754 1.3947 1.0199 1.4745 1.3986 1.0205 1.5477 1.1088 1.1079 1.5507 1.1078 1.1044 1.1064 1.1058 1.5368 1.5473 1.1059 1.5283 1.1096 1.1086 1.5296 1.1116 1.1106 1.5292 1.1101 1.109 1.4172 1.4158 1.1072 1.1051 1.103 1.1034 1.1041 1.1058 1.1035 1.1035 1.1066 1.104 1.1039 1.1064 1.4127 1.0971 1.4136 1.0972 1.415 1.0962 1.414 1.0961 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 2 2 2 3 3 4 1 1 1 10 10 15 11 11 15 1 1 1 9 9 26 8 8 8 10 10 28 6 6 6 9 9 30 7 7 7 16 16 17 2 2 2 18 18 34 3 3 3 19 19 36 4 4 4 20 20 38 5 5 6 11 11 21 11 11 11 41 41 42 12 12 12 44 44 45 13 13 13 47 47 48 14 14 14 50 50 51 16 16 23 16 16 24 21 21 25 22 22 25 23 23 24 1 1 1 1 1 1 2 3 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 3 4 8 4 8 8 12 13 14 15 32 32 15 40 40 9 26 27 26 27 27 10 28 29 28 29 29 9 30 31 30 31 31 16 17 33 17 33 33 18 34 35 34 35 35 19 36 37 36 37 37 20 38 39 38 39 39 6 7 7 21 22 22 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 23 53 53 24 54 54 25 55 55 25 56 56 24 57 57 102.0236 111.89 113.9629 110.2823 113.5407 105.3086 126.6447 124.6882 124.7141 121.2908 118.285 119.7845 120.7976 118.3832 120.7432 113.5158 108.5121 107.2576 111.019 109.6878 106.5481 113.2865 110.3292 110.4861 108.2209 107.576 106.6799 114.0472 106.9627 108.7594 110.3369 108.605 107.9556 112.8962 109.119 106.7863 111.056 107.744 109.0828 107.4656 109.9767 110.2234 110.5656 110.4352 108.1818 107.8045 109.8304 110.2615 110.4141 110.8702 107.669 108.0752 109.4973 109.6451 110.7325 111.1158 107.7655 122.7041 122.2699 115.0257 121.2629 119.9463 118.7575 111.1397 110.7356 110.1658 108.8887 107.3014 108.5063 110.2444 110.51 109.8994 108.3363 108.8623 108.9452 110.2613 110.1415 110.6694 108.0808 108.8655 108.761 110.3407 110.3535 110.5735 108.2132 108.6187 108.6767 120.7155 119.6564 119.6209 120.7747 119.3713 119.8463 120.1339 119.9352 119.9308 120.0864 119.8987 120.013 119.5295 120.2246 120.2442 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 3 4 8 2 4 8 2 3 8 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 1 1 1 15 15 15 32 32 32 10 10 32 32 15 15 15 40 40 40 11 11 40 40 1 1 1 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 7 7 17 17 33 33 7 7 7 16 16 16 33 33 33 2 2 2 34 34 34 35 35 35 3 3 3 36 36 36 37 37 37 4 4 4 38 38 38 39 39 39 11 11 22 22 11 11 21 21 16 16 53 53 16 16 54 54 21 21 55 55 22 22 56 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 2 2 2 3 3 3 4 4 4 8 8 8 8 8 8 8 8 8 12 12 12 13 13 13 14 14 14 10 10 10 10 10 10 15 15 15 15 11 11 11 11 11 11 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 12 12 12 13 13 13 14 14 14 9 26 27 9 26 27 9 26 27 18 34 35 19 36 37 20 38 39 9 30 31 9 30 31 5 7 5 7 16 17 33 16 17 33 5 6 5 6 10 28 29 10 28 29 10 28 29 6 30 31 6 30 31 6 30 31 21 22 21 22 21 22 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 52 23 53 23 53 24 54 24 54 25 55 25 55 25 56 25 56 24 57 24 57 23 57 23 -159.859 82.2665 -37.0706 -163.3444 -44.3257 73.5803 47.5423 -65.277 171.8604 -55.1665 -179.0984 66.1594 61.0832 -62.8486 -177.5909 -178.1679 57.9002 -56.842 178.6644 -60.9241 58.2679 170.1176 -69.534 48.9592 -169.679 69.6178 -48.4217 -66.7431 170.9819 54.6238 104.0677 -18.2073 -134.5655 -0.1674 180.0205 -170.8425 9.3454 81.0742 -154.9265 -37.1521 -102.0741 21.9251 139.6995 5.8561 -174.3309 -170.921 8.892 172.0926 -66.4088 51.3127 -65.35 56.1487 173.8702 52.1374 173.636 -68.6425 -53.0107 67.3938 -174.4631 -175.6854 -55.2808 62.8623 69.4013 -170.1941 -52.051 45.0803 -137.0457 -77.8471 100.0268 162.7456 -19.3805 -62.3309 58.8347 178.8738 62.7473 -176.0871 -56.048 -178.6494 -57.4838 62.5553 -60.0629 59.6705 179.9395 179.8989 -60.3677 59.9013 60.1994 179.9328 -59.7982 -60.5421 58.652 178.9505 179.4774 -61.3285 58.97 60.2357 179.4297 -60.2717 -58.9206 60.6216 -179.1091 61.009 -179.4488 -59.1795 -179.2613 -59.7191 60.5502 177.5623 -3.4181 -0.3364 178.6833 -177.3908 3.6206 0.5362 -178.4523 -0.119 179.7834 -179.139 0.7635 -0.2809 -179.7781 178.7029 -0.7944 0.3795 179.9068 -179.5229 0.0044 -0.1816 -179.7088 179.315 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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-0.00702 0.02741 -0.01427 -0.06368 -0.10482 -0.00308 -0.01558 -0.04664 -0.00210 0.02426 -0.00802 0.02265 -0.02967 -0.02064 0.00374 0.04118 -0.04338 0.02181 0.02426 0.02382 0.00181 -0.02142 -0.01587 -0.00867 0.01494 -0.01958 0.01311 -0.03312 0.05313 -0.01608 -0.00774 -0.01034 -0.08999 0.04429 0.03852 0.04071 -0.08048 0.05410 -0.06187 -0.07287 -0.01493 0.06807 0.06520 -0.06015 0.01278 -0.00867 -0.01975 0.00022 -0.00497 -0.00482 -0.01787 -0.01891 -0.03387 0.00167 -0.02978 0.00295 -0.00095 -0.03694 0.07153 -0.00039 -0.00114 0.07210 0.12696 0.07366 -0.06628 0.06736 -0.04594 -0.10359 0.02548 0.04146 -0.00980 -0.02922 -0.00151 -0.06547 0.00609 -0.06671 0.01665 0.10349 -0.14663 0.12499 0.10545 -0.03620 0.01498 -0.39757 -0.18189 -0.45933 -0.10994 -0.21120 0.11941 -0.05580 -0.35227 0.25952 -0.04989 -0.15293 0.02064 -0.00423 -0.07156 -0.75623 -0.16529 -0.28744 0.22463 0.08895 -0.41287 -0.36390 -0.24380 -0.06987 -0.33160 0.25523 0.11035 0.13358 0.61097 -0.03761 0.03173 0.05376 -0.00924 0.00009 0.00016 0.00544 0.00358 0.02087 -0.00322 0.00207 0.00020 0.00441 0.01039 0.00201 0.00286 0.00801 -0.00045 0.00006 -0.00051 0.00101 0.00463 -0.00036 -0.00073 -0.00098 0.01240 0.00116 0.00069 -0.00062 0.00089 0.00008 0.00043 0.00056 0.00001 -0.00002 0.00000 0.00018 0.00010 -0.00019 0.00011 -0.00001 0.00008 -0.00008 0.00105 -0.00031 -0.00003 -0.00089 0.00238 0.00235 -0.00039 0.00154 -0.00044 -0.00031 -0.00011 -0.00002 -0.00004 0.00003 0.00006 0.00016 -0.00003 -0.00032 0.00003 -0.00258 -0.00122 0.00102 0.00173 -0.00019 0.00437 -0.00560 0.00140 -0.00263 -0.00010 0.00064 -0.00028 0.00147 -0.00676 -0.00070 0.00515 0.00325 -0.00149 -0.00084 0.00425 0.00052 0.00763 -0.00425 0.00483 0.00302 0.05035 0.02846 -0.00234 -0.01998 -0.01192 -0.01598 -0.00776 -0.07041 -0.00459 -0.01297 -0.00706 -0.05854 0.03094 0.01216 0.00651 -0.03170 0.02194 0.01984 -0.01040 0.05475 -0.04243 0.08265 0.00122 -0.00960 -0.02777 0.08837 -0.01457 0.00968 0.02818 -0.01256 0.00015 -0.06017 -0.05424 0.03776 0.09948 -0.00325 -0.00430 0.00200 -0.00024 -0.00056 0.00167 0.00316 -0.00115 -0.00752 0.00042 -0.00040 -0.00138 -0.00039 0.03393 0.01526 -0.04373 0.03578 -0.15267 0.06630 -0.14273 0.39741 0.00119 -0.16900 0.06301 -0.28599 -0.13251 -0.38224 -0.08015 -0.18448 -0.09565 -0.18609 -0.24937 0.18133 -0.42192 -0.02471 0.36658 0.25251 0.16121 -0.20052 0.05509 0.06223 0.01400 -0.19832 -0.10216 0.16493 0.28364 0.08911 -0.09025 -0.04694 0.02272 -0.00550 0.08758 -0.19501 -0.45891 -0.04970 0.08645 -0.15465 -0.14847 0.11868 0.18705 -0.52975 0.10765 0.03447 -0.30625 -0.11043 -0.74790 -0.48166 -0.12967 -0.22399 -0.12027 0.45517 0.10068 0.20210 0.29438 0.13223 -0.34312 0.09307 -0.04523 -0.14040 -0.51072 0.11858 -0.32353 0.02344 0.14479 0.16058 0.29353 -0.23315 0.83783 0.11582 0.58320 0.17289 -1.14944 -1.33516 -1.90653 0.77093 -0.14261 -0.12601 -0.22726 0.07678 0.25678 0.44152 -0.43694 -0.08354 0.05014 0.63625 -0.46077 0.55404 0.36647 0.33298 -0.06887 0.40427 -0.01492 -0.03478 -0.08024 -0.03015 0.15741 -0.09137 0.27707 0.34096 0.15077 -0.09896 -0.52782 0.17527 0.73774 1.37617 -2.52879 2.36360 -0.56606 0.48927 -0.06952 0.43409 0.92737 -0.47901 0.08906 -0.06327 -0.37653 0.00266 -0.17339 -0.03808 -0.23972 0.05594 -0.05024 0.02832 0.00138 -0.23422 0.22815 -0.07292 0.32147 -0.05412 -0.20530 -0.17795 -0.65435 -0.57885 0.03798 0.08869 -0.02053 -0.01517 -0.14306 -0.10074 -0.28578 0.46932 -0.08324 0.54150 0.49879 0.62172 -0.12558 -0.50605 0.43982 -0.52055 -0.25029 0.07514 -0.09449 0.89433 0.51225 1.14560 0.25948 0.40139 0.01564 0.20444 0.73081 -0.59681 0.16150 0.63135 -0.23075 -0.16004 0.15021 2.38377 0.29025 1.17924 -1.08817 -0.33125 1.48367 1.57625 1.03269 0.24482 1.08779 -0.91244 -0.52006 -0.57597 -1.82188 0.17619 -0.19471 -0.23822 0.06434 0.00032 0.00179 -0.03684 -0.01716 -0.09337 0.01788 -0.01253 -0.00308 -0.03422 -0.11369 -0.01314 -0.03333 -0.06375 0.00342 -0.00181 0.00311 -0.00551 -0.04234 0.01425 0.06116 0.02816 -0.03206 0.00523 -0.01073 0.00651 -0.01028 -0.00907 -0.00570 -0.00276 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 0.1031 -0.0630 -5.1677 5.1691 -147.1706 -149.9372 -163.6068 -6.0263 -2.5979 8.1757 6.4010 3.6343 -10.0353 -6.0263 -2.5979 8.1757 -93.2968 22.1066 -5.8639 -3.5428 -23.8518 -7.9442 -67.1308 -8.6253 -9.4722 -33.3922 -12351.4981 -3642.2420 -1297.8401 37.4953 -307.5769 -116.7282 39.4741 4.6095 32.6207 -2675.5046 -2461.1087 -837.2698 75.6594 -24.3645 -45.1916 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.28909999999973 AuxInfo=1/0/N:18,19,20,17,12,13,14,25,23,24,9,21,22,10,8,11,16,15,6,7,5,2,3,4,1/E:(1,2,3)(5,6,7)(9,10)(12,13)(22,23,24)/CRV:8.3,9.3,10.3,12.3,13.3,17.3,18.3,21.1/rA:57SiOOOO1NNCCCCCCCC3C3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s1;s8;s6s9;s7;s2;s3;s4;s5s6s7;s11;s11;s12;s13;s14;s16;s16;s21;s22;s23s24;s8;s8;s9;s9;s10;s10;s6;s11;s12;s12;s13;s13;s14;s14;s7;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2653867 0.1161356 0.0967418 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 309 310 311 311 311 MxSgAt= 57 MxSgA2= 57. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23871 NPrTT= 117990 LenC2= 20189 LenP2D= 59238. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 1.01D-03 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 309 310 310 310 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1402.77645006011 -1402.84063563554 -0.064185575429 -1403.30361639694 -0.462980761399 -1403.03794286977 0.265673527168 -1403.44658182035 -0.408638950581 -1403.47573372163 -0.029151901281 -1403.47732505713 -0.001591335497 -1403.47740693153 -0.000081874405 -1403.47741427272 -0.000007341186 -1403.47737450299 0.000039769731 -1403.47737794507 -0.000003442082 -1403.47737690044 0.000001044632 -1403.47737827843 -0.000001377994 -1403.47737831487 -0.000000036442 -1403.47737831656 -0.000000001683 -1403.47737831673 -0.000000000173 -1403.47737831675 -0.000000000018 -1403.47737832 17 1.398579938579e+03 -8.213525295912e+03 2.949119461430e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333580 IEndB= 333580 NGot= 939524096 MDV= 939311163 LenX= 939311163 LenY= 939207038 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 4.05551161e-02 -2.47753186e-02 -2.03313412e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 14 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.020790960 -0.023774715 -0.001382316 0.015265740 -0.000885326 0.023492048 -0.000664945 0.011655610 0.024576230 -0.008529984 -0.009853965 -0.021324698 -0.009932459 -0.007718905 0.048324064 -0.011749885 0.002472435 -0.009060748 0.006023037 -0.007395332 -0.006829048 0.003862130 0.001267969 -0.004264309 0.005204528 0.006157858 0.004375616 0.005049892 -0.003728830 0.004599986 -0.004415418 -0.003324945 0.005889502 -0.018362765 0.014481161 0.001000972 0.017996004 -0.012716814 -0.001711432 0.015106145 0.020304748 -0.007162214 0.011814707 0.006064088 -0.042781160 -0.001081160 -0.012239121 -0.003492843 -0.003828110 -0.001286548 -0.005146676 0.000892326 0.001880996 0.006419308 0.002207163 0.000663577 0.006103795 -0.000860797 -0.000324728 -0.006313881 0.004569229 0.005774944 -0.006560696 -0.006518618 -0.000734576 0.004293967 0.006137387 0.006549957 -0.004693113 -0.007821329 0.003233713 0.007469150 -0.000059779 0.013402784 0.004175393 0.004231118 -0.004193071 -0.006742986 -0.006615305 0.002520783 -0.004195999 0.005163991 -0.002797504 0.004528329 -0.003301641 0.001586411 0.004672951 0.006058650 -0.006086988 -0.002944329 -0.003056559 -0.002750412 0.004591709 0.001525305 -0.000496729 -0.003448386 0.000009997 -0.002816921 0.005111506 0.001330411 0.003543993 -0.009451157 -0.006943615 -0.005763216 -0.005125197 -0.004681122 -0.007628724 -0.005850595 0.002170219 0.002307334 -0.009457604 0.006235987 -0.001524018 0.006936036 -0.002115299 0.004914783 0.007804787 -0.002090646 0.000166961 -0.004684559 0.001080945 0.005117397 -0.005617385 0.000131107 -0.006399778 -0.000102870 -0.004456044 0.002399947 0.001376321 -0.002629309 -0.003883048 0.003596535 0.004488963 0.004668516 0.000646908 -0.006588301 0.003344495 -0.002324750 0.003386996 0.005030114 0.000677395 -0.002836593 -0.003502131 0.004144063 0.005046041 -0.005001046 -0.003364250 0.003900731 -0.004257220 -0.002986209 -0.005334558 0.003002345 -0.002047688 0.004725998 0.005974708 0.000594224 0.004115590 -0.004851243 -0.003265954 -0.002796936 -0.006161698 0.002823545 0.004214902 0.004891142 -0.003162137 -0.003937687 0.002156541 0.005082978 0.000054586 0.006562241 0.002187871 0.048324064 0.008631358 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1403.50357881592 -1403.50359107925 -0.000012263334 -1403.50359103733 0.000000041920 -1403.50359113984 -0.000000102509 -1403.50359114739 -0.000000007553 -1403.50359114872 -0.000000001333 -1403.50359114872 0.000000000000 -1403.50359114882 -0.000000000095 -1403.50359115 8 1.396788905102e+03 -8.288146135548e+03 2.988149262453e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333580 IEndB= 333580 NGot= 939524096 MDV= 939311163 LenX= 939311163 LenY= 939207038 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -65.506975 -18.740107 -18.736434 -18.733871 -18.718892 -14.018757 -14.018203 -10.017298 -9.947240 -9.939378 -9.937209 -9.931860 -9.926580 -9.912929 -9.907413 -9.906424 -9.905893 -9.905707 -9.903829 -9.899286 -9.890033 -9.883015 -9.878539 -9.875282 -9.864520 -5.122128 -3.534061 -3.533310 -3.530922 -0.948018 -0.906134 -0.883664 -0.880319 -0.847601 -0.830316 -0.775263 -0.714861 -0.694823 -0.674032 -0.671084 -0.664116 -0.659752 -0.654882 -0.623557 -0.581275 -0.559442 -0.547940 -0.544831 -0.540883 -0.529274 -0.523291 -0.519182 -0.511058 -0.467916 -0.467170 -0.440880 -0.426229 -0.423682 -0.419469 -0.414122 -0.406780 -0.402609 -0.396729 -0.394640 -0.389084 -0.385838 -0.385028 -0.372530 -0.367478 -0.357837 -0.352300 -0.346975 -0.344669 -0.342233 -0.340016 -0.333836 -0.331158 -0.324954 -0.323659 -0.316998 -0.313978 -0.311115 -0.307482 -0.304805 -0.300397 -0.298308 -0.296812 -0.290769 -0.289471 -0.262134 -0.246653 -0.226641 -0.223853 -0.221657 -0.216863 -0.212480 -0.211196 -0.206581 -0.203793 -0.200058 -0.039263 -0.037110 0.008343 0.025399 0.034087 0.054935 0.064161 0.071734 0.080037 0.088255 0.091138 0.094664 0.097819 0.103489 0.107407 0.108545 0.113585 0.115440 0.122322 0.125223 0.127572 0.132774 0.138397 0.139283 0.144940 0.151564 0.154238 0.156689 0.158803 0.161770 0.163786 0.168061 0.168448 0.171435 0.176152 0.178489 0.180901 0.182289 0.185473 0.188159 0.188694 0.192970 0.194531 0.195313 0.196384 0.199771 0.202947 0.206446 0.209700 0.212746 0.219665 0.227770 0.235396 0.241706 0.244867 0.258988 0.265679 0.268258 0.271345 0.271569 0.275474 0.278494 0.282321 0.285275 0.288678 0.289873 0.292350 0.301724 0.303448 0.312400 0.316435 0.325839 0.326315 0.331245 0.333967 0.339742 0.344523 0.349523 0.354827 0.358637 0.368088 0.368716 0.375847 0.384959 0.391619 0.394692 0.400413 0.404450 0.407768 0.410746 0.417036 0.422812 0.433020 0.436722 0.442196 0.449659 0.457957 0.465873 0.467761 0.473706 0.479231 0.481464 0.489617 0.502378 0.511423 0.519218 0.523471 0.532091 0.537368 0.554073 0.554211 0.574467 0.586654 0.593989 0.622003 0.626997 0.633933 0.647115 0.669975 0.676084 0.697884 0.708561 0.721460 0.749006 0.775337 0.786610 0.794570 0.799274 0.816117 0.822242 0.827180 0.834435 0.847507 0.854427 0.867054 0.875122 0.888884 0.901919 0.907224 0.911088 0.915368 0.921087 0.937385 0.944581 0.951175 0.962167 0.974875 0.982094 0.998400 1.005339 1.019573 1.034585 1.039188 1.046472 1.054584 1.063374 1.070344 1.080834 1.082221 1.090611 1.091756 1.094667 1.098941 1.104834 1.106843 1.110726 1.123890 1.132041 1.136768 1.146413 1.154304 1.165751 1.178726 1.194850 1.202981 1.225263 1.232040 1.240184 1.277449 1.284092 1.290090 1.309766 1.333392 1.345043 1.370026 1.399432 1.452997 1.494714 1.523234 1.590357 1.662512 1.757386 1.767950 4.970134 5.042314 5.094424 5.622084 22.315112 22.392599 22.494941 22.513900 22.521518 22.530437 22.544327 22.557499 22.597806 22.619307 22.632623 22.637346 22.646854 22.654845 22.662817 22.671539 22.688808 22.780515 31.475795 31.521355 41.509311 41.527942 41.580646 41.585423 142.977333 92.156635 29.118687 29.118525 29.118521 29.117831 22.046453 22.045822 15.960191 15.959152 15.961310 15.961188 15.959348 15.960903 15.954959 15.955864 15.955793 15.956317 15.954824 15.954849 15.956320 15.957974 15.956254 15.956771 15.956734 15.956537 13.064984 12.099981 12.098469 12.102486 2.315445 2.509252 2.625851 2.622406 2.203217 1.867367 1.517883 1.490434 1.513827 1.603455 1.528820 1.560569 1.560183 1.559690 1.512472 1.476919 1.561652 1.531151 1.478083 1.533327 1.528209 1.485437 1.499674 1.433580 1.601056 1.077930 1.264724 1.562178 1.259410 1.353441 1.308813 1.144510 1.084021 1.089093 1.185025 1.209558 1.182009 1.259543 1.194415 1.238925 1.332281 1.263497 1.333806 1.418221 1.386019 1.957546 1.253688 1.304419 1.276127 1.256827 1.175172 1.134353 1.188078 1.233452 1.247400 1.339945 1.306755 1.307857 1.412650 1.323868 1.925512 1.999687 1.176295 1.464059 1.997211 2.083437 2.067125 2.123182 2.174618 2.059474 2.014653 1.397484 1.409967 2.154312 2.050145 1.579576 1.876457 1.539138 1.314289 1.236538 1.257372 1.476803 1.141877 1.413076 1.294741 1.248635 1.258925 1.287474 1.230986 1.401732 1.352175 1.186178 1.146990 1.451866 1.444809 1.192984 1.217087 1.210175 1.407119 1.300143 1.257155 1.385390 1.278634 1.095474 1.144972 1.315826 1.381281 1.454455 1.205578 1.303616 0.956753 1.184868 1.274795 1.213503 1.159781 1.234295 1.265599 1.394904 1.301397 1.271389 1.599486 1.176820 1.330128 1.500188 1.481787 1.220375 1.315586 1.387896 1.584748 1.406666 1.522672 1.402498 1.549840 1.393183 1.529997 1.354883 1.497061 1.406419 1.592559 1.372350 1.543792 1.474939 1.441329 1.480997 1.739139 1.835445 1.611048 2.020971 1.991303 2.134236 1.544346 1.722602 1.991182 1.732857 2.322646 1.777943 2.189139 1.921640 2.147580 2.418662 1.898054 1.737863 1.998850 2.136038 2.017865 2.474590 2.197788 2.298678 2.400999 2.127893 2.037669 2.276501 2.338086 2.304014 2.165851 2.373189 1.922063 2.096895 2.213417 2.112737 2.189632 2.070235 2.275687 2.166759 2.143886 2.754012 2.555237 2.165202 2.162283 2.184420 2.041543 2.261862 2.648586 2.413455 2.515999 2.566203 2.573365 2.769409 2.482703 2.559621 2.634977 3.004298 2.788766 2.688847 2.697659 2.813772 2.879269 2.970469 2.894304 2.923913 2.877371 3.014334 2.984033 2.936292 3.069554 2.976663 2.828405 2.994178 2.931435 2.960422 2.955028 2.862322 2.912863 2.739430 2.812149 2.877539 2.786514 2.580305 2.589184 2.707980 2.602200 2.579905 2.637317 2.680417 2.662146 2.702328 2.650943 2.704156 2.743208 2.819175 2.768924 2.797097 2.910837 2.931112 2.724429 2.868983 2.642583 2.889013 2.838554 2.768668 2.760202 2.810041 2.764334 2.833372 2.891909 2.851654 2.945219 3.355463 3.321536 3.442290 4.976840 4.981737 5.139281 5.287900 9.664562 9.688855 9.713073 22.223428 57.408104 57.394968 57.403683 57.404877 57.409292 57.407584 57.411379 57.406161 57.401352 57.395999 57.384360 57.381578 57.389697 57.383614 57.387838 57.378066 57.397194 57.382823 80.072485 80.074877 105.849850 105.848453 105.844351 105.844381 369.935956 1.396788905102D+03 PT22135.900S Wed Aug 9 10:47:57 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 0.74952 1.22058 0.89640 1.08331 0.83901 0.05669 1.97563 1.97644 1.97121 0.00988 0.00938 0.01351 0.44105 0.45469 0.36345 0.09921 0.11766 0.12885 1.13216 0.85971 0.91399 0.94533 1.09569 1.18883 1.20734 0.32392 0.42260 0.47606 1.13216 0.85971 0.91407 0.94544 1.12266 1.17232 1.19695 0.35516 0.39923 0.46761 1.13217 0.85968 0.91378 0.94846 1.17916 1.10743 1.20291 0.41704 0.34117 0.47876 1.13243 0.85928 0.96863 0.83484 1.25769 1.11221 1.04612 0.42459 0.40153 0.22251 1.15907 0.83127 0.81811 0.68199 0.98603 1.18303 0.97245 0.16935 0.45535 0.14267 1.15907 0.83123 0.81640 0.70378 0.98641 1.18386 0.97282 0.17248 0.46479 0.13435 1.17415 0.81429 0.69720 0.79737 0.91932 0.91668 0.89863 0.29912 0.26030 0.19834 1.17426 0.81420 0.72503 0.60175 0.90331 0.88286 0.88736 0.11070 0.09094 0.11397 1.17426 0.81423 0.73188 0.61964 0.83947 0.89948 0.92214 0.08047 0.13184 0.20109 1.17426 0.81406 0.72937 0.60873 0.79228 0.90584 0.93633 0.03170 0.08917 0.15428 1.17434 0.81427 0.74480 0.57890 0.79542 0.89807 0.92022 0.06620 0.11671 0.12887 1.17434 0.81428 0.74515 0.57329 0.85117 0.86057 0.90144 0.07895 0.10656 0.12662 1.17433 0.81429 0.74469 0.57589 0.87026 0.80932 0.93620 0.11996 0.07657 0.09755 1.17443 0.81445 0.79258 0.08528 0.85342 0.79810 0.87085 0.13218 0.14168 0.05987 1.17438 0.81388 0.76178 0.34712 0.85078 0.90352 0.84904 -0.03509 -0.17347 -0.06416 1.17422 0.81426 0.72717 0.68451 0.90908 0.93081 0.88632 0.20466 0.22132 0.16960 1.17420 0.81430 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 0.74953 1.22059 0.89643 1.08396 0.83445 0.09955 1.97352 1.97504 1.97080 0.01105 0.01026 0.01324 0.41420 0.43632 0.36844 0.11107 0.15872 0.12260 1.13225 0.85966 0.91855 0.94923 1.00822 1.24068 1.20117 0.29143 0.50700 0.48861 1.13226 0.85965 0.92008 0.94983 1.01739 1.25340 1.17716 0.29197 0.50085 0.48041 1.13228 0.85964 0.91918 0.95214 1.23083 1.02879 1.18462 0.49066 0.30919 0.49452 1.13249 0.85922 0.96839 0.86109 1.24850 1.12629 1.01251 0.44650 0.41834 0.23543 1.15912 0.83125 0.81795 0.70103 1.01154 1.14575 0.96190 0.23765 0.39820 0.14136 1.15911 0.83121 0.81601 0.72035 1.03060 1.11496 0.97594 0.24072 0.38854 0.15793 1.17419 0.81431 0.69684 0.80571 0.91435 0.90139 0.89504 0.27519 0.23311 0.21010 1.17429 0.81424 0.72133 0.62510 0.89806 0.86743 0.89195 0.12414 0.07977 0.13208 1.17435 0.81422 0.73205 0.63093 0.82084 0.89284 0.90597 0.09331 0.14339 0.18307 1.17434 0.81407 0.72867 0.62810 0.81397 0.84518 0.93881 0.03840 0.05436 0.19316 1.17444 0.81426 0.74584 0.60903 0.68575 0.95051 0.93194 0.03475 0.15934 0.11701 1.17444 0.81430 0.74558 0.59069 0.74658 0.92977 0.89118 0.04040 0.15830 0.12014 1.17444 0.81430 0.74604 0.59070 0.91501 0.72738 0.92673 0.15361 0.04916 0.09651 1.17449 0.81446 0.79265 0.12206 0.83581 0.79886 0.85969 0.10402 0.13835 0.05408 1.17443 0.81393 0.75956 0.38388 0.79683 0.88763 0.88898 0.10246 -0.14677 -0.22481 1.17425 0.81429 0.72483 0.70164 0.88256 0.93005 0.89581 0.17393 0.23721 0.19352 1.17424 0.81432 0.72777 0.67710 0.91929 0.91169 0.88036 0.20019 0.20814 0.15116 1.17425 0.81434 0.72828 0.67165 0.88699 0.93092 0.89213 0.15608 0.24184 0.16226 1.17425 0.81434 0.72782 0.67159 0.92655 0.90890 0.87438 0.23485 0.19297 0.13868 1.17438 0.81403 0.75049 0.55096 0.80460 0.91306 0.89658 0.21047 0.09543 0.19488 1.17439 0.81405 0.75215 0.55930 0.79972 0.91320 0.89975 0.24774 0.09835 0.16875 1.17442 0.81414 0.75506 0.52536 0.79788 0.90789 0.89737 0.22903 0.01957 0.11392 1.17442 0.81415 0.75527 0.52602 0.79113 0.91103 0.90084 0.18829 0.04140 0.12661 1.17442 0.81417 0.75475 0.53641 0.79465 0.92665 0.88119 0.19628 0.15074 0.01971 0.50592 0.25438 0.50492 0.23250 0.51190 0.26981 0.51038 0.22901 0.51578 0.28563 0.51201 0.23842 0.49938 0.21563 0.51161 0.22918 0.51664 0.27893 0.51455 0.24906 0.51680 0.29281 0.51617 0.28330 0.51668 0.28768 0.51503 0.27419 0.49878 0.21827 0.51016 0.27754 0.50956 0.25946 0.50927 0.24769 0.50902 0.26239 0.50974 0.27516 0.50842 0.28247 0.50886 0.26307 0.50883 0.26267 0.50845 0.29789 0.50932 0.26776 0.50949 0.26932 0.50832 0.29287 0.51649 0.25809 0.51528 0.25005 0.51620 0.25904 0.51598 0.25645 0.51583 0.25430 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 Si O O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 1.550238 -0.596795 -0.583014 -0.601842 -0.308762 -0.405756 -0.435386 -0.920241 -0.328405 -0.390979 -0.229068 -0.222867 -0.211388 -0.193868 0.305532 0.563885 -0.728084 -0.664271 -0.658749 -0.664326 -0.404876 -0.427397 -0.234644 -0.229163 -0.248972 0.239692 0.262583 0.218291 0.260607 0.198582 0.249567 0.284998 0.259202 0.204433 0.236384 0.190390 0.200534 0.195640 0.210789 0.282947 0.212300 0.230986 0.243042 0.228589 0.215093 0.209111 0.228076 0.228495 0.193659 0.222915 0.221188 0.198813 0.225424 0.234672 0.224753 0.227575 0.229868 0.00000 -5.61477068e-01 -4.02913763e-01 -2.02873769e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4271 -1.0241 -5.1565 5.4475 -148.4971 -144.8266 -159.1845 -1.5772 -2.3565 10.3801 2.3390 6.0095 -8.3485 -1.5772 -2.3565 10.3801 -100.9994 3.9621 11.6627 -17.3250 -26.2853 -10.5221 -83.2595 -13.3966 -11.8468 -31.8008 -9828.2375 -3691.9593 -1654.0778 157.3211 -511.8924 19.8783 122.2747 -363.5679 121.8983 -2320.5811 -2064.1097 -879.2764 97.4238 -136.6650 18.2759 0 -1403.5035911 6.284E-9 1.168E-5 1.7389694,4.467912,-6.2068814,-1.1725748,-1.7520115,7.717356 C01 [X(C18H32N2O4Si1)] -0.5614771 -0.4029138 -2.0287377 @ -0.000018892 0.000007648 -0.000027168 0.000007876 0.000003891 -0.000004149 -0.000026060 0.000026898 0.000074077 0.000011493 0.000008233 0.000010134 0.000008836 0.000001960 0.000015144 -0.000016343 0.000001769 -0.000002556 0.000033456 0.000014504 -0.000002367 0.000002498 -0.000002769 -0.000027321 -0.000002159 0.000005125 -0.000004486 0.000026193 -0.000014810 0.000010620 -0.000016240 -0.000003213 0.000009849 0.000003663 0.000006403 0.000014326 0.000052149 -0.000028173 -0.000059652 -0.000017832 -0.000015024 -0.000001335 -0.000013708 -0.000016428 -0.000024945 0.000002445 0.000001976 -0.000002838 0.000002728 -0.000000618 0.000003018 -0.000005173 -0.000008032 -0.000007674 -0.000007852 -0.000000446 -0.000006811 -0.000001019 0.000003951 0.000001311 -0.000001176 0.000004248 0.000000940 -0.000005367 -0.000009359 0.000001176 -0.000002641 -0.000003316 0.000005385 0.000004231 -0.000001028 0.000000124 -0.000005249 -0.000005501 0.000001773 0.000002299 0.000008482 0.000003231 0.000005651 -0.000005039 0.000002911 -0.000001768 0.000004924 -0.000004712 0.000001332 0.000001480 0.000003006 -0.000006386 -0.000001328 -0.000000652 -0.000001908 0.000010328 -0.000005391 0.000004759 -0.000000289 0.000000827 0.000004994 -0.000002663 -0.000001309 -0.000005315 -0.000006693 0.000001918 0.000002119 -0.000000512 -0.000001161 -0.000003970 0.000008606 0.000003336 -0.000003998 0.000002029 0.000005822 -0.000002469 0.000004702 -0.000003430 -0.000000139 0.000001633 -0.000002840 -0.000006146 -0.000003068 0.000003841 -0.000001183 -0.000003231 0.000005123 -0.000001621 -0.000000244 0.000001636 0.000000328 -0.000002992 0.000002648 0.000002052 0.000000971 -0.000000116 0.000001899 -0.000001631 0.000000859 0.000005331 0.000000600 0.000001729 -0.000002451 0.000000871 -0.000004156 0.000004440 0.000002838 -0.000005130 0.000001008 0.000005827 -0.000001351 -0.000003821 0.000004460 -0.000000207 -0.000000929 0.000001881 -0.000000126 -0.000004102 0.000000971 -0.000000826 -0.000000810 -0.000002687 0.000007402 0.000003364 0.000000156 0.000002451 -0.000004332 -0.000001030 0.000003414 -0.000000648 -0.000004028 0.000001945 -0.000003436 -0.000003211 0.000002735 336.28909999999973 AuxInfo=1/0/N:18,19,20,17,12,13,14,25,23,24,9,21,22,10,8,11,16,15,6,7,5,2,3,4,1/E:(1,2,3)(5,6,7)(9,10)(12,13)(22,23,24)/CRV:8.3,9.3,10.3,12.3,13.3,17.3,18.3,21.1/rA:57SiOOOO1NNCCCCCCCC3C3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s1;s8;s6s9;s7;s2;s3;s4;s5s6s7;s11;s11;s12;s13;s14;s16;s16;s21;s22;s23s24;s8;s8;s9;s9;s10;s10;s6;s11;s12;s12;s13;s13;s14;s14;s7;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000111951 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C18H32N2O4Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 336.28909999999973 0 1 AuxInfo=1/0/N:18,19,20,17,12,13,14,25,23,24,9,21,22,10,8,11,16,15,6,7,5,2,3,4,1/E:(1,2,3)(5,6,7)(9,10)(12,13)(22,23,24)/CRV:8.3,9.3,10.3,12.3,13.3,17.3,18.3,21.1/rA:57SiOOOO1NNCCCCCCCC3C3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s1;s8;s6s9;s7;s2;s3;s4;s5s6s7;s11;s11;s12;s13;s14;s16;s16;s21;s22;s23s24;s8;s8;s9;s9;s10;s10;s6;s11;s12;s12;s13;s13;s14;s14;s7;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6089.inp" -scrdir="/scratch/" chk=000111951-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000111951 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 28 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000178 0.000046 0.085989 0.022889 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.202594e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2499.7044339291 322 740 322 100 100 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F C18H32N2O4Si C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.28909999999973 AuxInfo=1/0/N:18,19,20,17,12,13,14,25,23,24,9,21,22,10,8,11,16,15,6,7,5,2,3,4,1/E:(1,2,3)(5,6,7)(9,10)(12,13)(22,23,24)/CRV:8.3,9.3,10.3,12.3,13.3,17.3,18.3,21.1/rA:57SiOOOO1NNCCCCCCCC3C3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s1;s8;s6s9;s7;s2;s3;s4;s5s6s7;s11;s11;s12;s13;s14;s16;s16;s21;s22;s23s24;s8;s8;s9;s9;s10;s10;s6;s11;s12;s12;s13;s13;s14;s14;s7;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2653867 0.1161356 0.0967418 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23871 NPrTT= 117990 LenC2= 20189 LenP2D= 59238. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 1.01D-03 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 309 310 310 310 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1402.83637021353 -1402.81758538342 0.018784830110 -1403.29208557798 -0.474500194555 -1402.93698007784 0.355105500133 -1403.43761560952 -0.500635531679 -1403.50105806031 -0.063442450788 -1403.50313879563 -0.002080735318 -1403.50339532703 -0.000256531398 -1403.50343658737 -0.000041260345 -1403.50344402881 -0.000007441434 -1403.50360420687 -0.000160178062 -1403.50360792329 -0.000003716424 -1403.50360734607 0.000000577221 -1403.50360812177 -0.000000775701 -1403.50360813353 -0.000000011760 -1403.50360813464 -0.000000001109 -1403.50360813479 -0.000000000155 -1403.50360813478 0.000000000011 -1403.50360813 18 1.396788841743e+03 -8.288146324881e+03 2.988149441074e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 334120 IEndB= 334120 NGot= 939524096 MDV= 939310623 LenX= 939310623 LenY= 939206498 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523200 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 174 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 2.22D-14 1.00D-09 XBig12= 3.01D+02 5.20D+00. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.22D-14 1.00D-09 XBig12= 1.06D+02 2.32D+00. 171 vectors produced by pass 2 Test12= 2.22D-14 1.00D-09 XBig12= 2.37D-01 3.63D-02. 171 vectors produced by pass 3 Test12= 2.22D-14 1.00D-09 XBig12= 8.17D-05 4.50D-04. 86 vectors produced by pass 4 Test12= 2.22D-14 1.00D-09 XBig12= 5.61D-09 6.72D-06. 6 vectors produced by pass 5 Test12= 2.22D-14 1.00D-09 XBig12= 5.14D-13 4.69D-08. 2 vectors produced by pass 6 Test12= 2.22D-14 1.00D-09 XBig12= 5.74D-16 1.60D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 778 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 237.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.785 -1.221 249.994 -10.194 6.754 214.155 341.785 7.964 404.003 -31.465 18.380 418.064 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10677.600S Wed Aug 9 11:32:46 2017 -65.50697 -18.74011 -18.73643 -18.73385 -18.71889 -14.01875 -14.01820 -10.01729 -9.94725 -9.93938 -9.93721 -9.93186 -9.92658 -9.91294 -9.90742 -9.90642 -9.90590 -9.90572 -9.90382 -9.89929 -9.89003 -9.88301 -9.87854 -9.87528 -9.86452 -5.12213 -3.53406 -3.53331 -3.53092 -0.94802 -0.90613 -0.88366 -0.88031 -0.84760 -0.83031 -0.77527 -0.71486 -0.69482 -0.67403 -0.67108 -0.66412 -0.65975 -0.65488 -0.62356 -0.58128 -0.55944 -0.54794 -0.54483 -0.54088 -0.52927 -0.52329 -0.51918 -0.51105 -0.46791 -0.46717 -0.44088 -0.42623 -0.42368 -0.41947 -0.41412 -0.40678 -0.40261 -0.39673 -0.39464 -0.38908 -0.38584 -0.38503 -0.37253 -0.36748 -0.35784 -0.35230 -0.34698 -0.34467 -0.34223 -0.34001 -0.33384 -0.33116 -0.32496 -0.32366 -0.31700 -0.31398 -0.31111 -0.30748 -0.30481 -0.30040 -0.29831 -0.29681 -0.29077 -0.28947 -0.26213 -0.24664 -0.22664 -0.22385 -0.22165 -0.21686 -0.21248 -0.21119 -0.20657 -0.20379 -0.20006 -0.03927 -0.03712 0.00835 0.02541 0.03408 0.05494 0.06424 0.07173 0.08004 0.08825 0.09113 0.09466 0.09782 0.10348 0.10740 0.10854 0.11358 0.11544 0.12232 0.12523 0.12757 0.13278 0.13840 0.13928 0.14494 0.15155 0.15424 0.15668 0.15880 0.16178 0.16379 0.16806 0.16845 0.17143 0.17616 0.17849 0.18090 0.18229 0.18547 0.18816 0.18869 0.19296 0.19453 0.19531 0.19639 0.19976 0.20294 0.20644 0.20970 0.21273 0.21966 0.22776 0.23540 0.24171 0.24486 0.25899 0.26569 0.26827 0.27135 0.27157 0.27547 0.27850 0.28233 0.28527 0.28868 0.28988 0.29236 0.30173 0.30344 0.31240 0.31644 0.32587 0.32630 0.33124 0.33397 0.33974 0.34454 0.34951 0.35483 0.35858 0.36809 0.36873 0.37584 0.38498 0.39164 0.39469 0.40042 0.40444 0.40776 0.41074 0.41704 0.42281 0.43303 0.43674 0.44219 0.44963 0.45796 0.46586 0.46776 0.47369 0.47924 0.48142 0.48961 0.50237 0.51141 0.51922 0.52349 0.53215 0.53738 0.55407 0.55420 0.57447 0.58667 0.59398 0.62200 0.62701 0.63393 0.64712 0.67000 0.67612 0.69789 0.70856 0.72146 0.74902 0.77533 0.78661 0.79457 0.79928 0.81611 0.82227 0.82718 0.83444 0.84751 0.85442 0.86704 0.87511 0.88889 0.90192 0.90722 0.91109 0.91536 0.92109 0.93738 0.94458 0.95118 0.96216 0.97487 0.98209 0.99840 1.00532 1.01958 1.03459 1.03918 1.04647 1.05458 1.06337 1.07035 1.08083 1.08221 1.09061 1.09176 1.09466 1.09894 1.10483 1.10685 1.11073 1.12389 1.13204 1.13676 1.14642 1.15431 1.16575 1.17871 1.19485 1.20299 1.22526 1.23205 1.24018 1.27743 1.28409 1.29009 1.30978 1.33338 1.34505 1.37003 1.39944 1.45298 1.49471 1.52324 1.59036 1.66252 1.75741 1.76795 4.97010 5.04235 5.09442 5.62209 22.31511 22.39260 22.49494 22.51390 22.52152 22.53044 22.54433 22.55750 22.59780 22.61931 22.63262 22.63735 22.64684 22.65485 22.66281 22.67154 22.68881 22.78051 31.47580 31.52136 41.50931 41.52796 41.58065 41.58543 142.97734 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 Si O O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 1.550624 -0.596837 -0.582923 -0.601933 -0.308807 -0.405782 -0.435219 -0.920533 -0.328272 -0.391006 -0.229430 -0.222886 -0.211558 -0.193871 0.305594 0.563764 -0.728025 -0.664264 -0.658776 -0.664334 -0.404676 -0.427402 -0.234684 -0.229141 -0.248958 0.239678 0.262585 0.218269 0.260571 0.198572 0.249569 0.284986 0.259323 0.204395 0.236384 0.190442 0.200597 0.195643 0.210817 0.282927 0.212306 0.230993 0.243040 0.228585 0.215094 0.209108 0.228091 0.228509 0.193665 0.222918 0.221174 0.198817 0.225412 0.234673 0.224764 0.227564 0.229867 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Si O O O O N N C C C C C C C C C C C C C C C C C C 1.550624 -0.596837 -0.582923 -0.601933 -0.308807 -0.120796 -0.152292 -0.418270 0.150567 0.057135 0.029894 0.217893 0.179482 0.212589 0.305594 0.563764 -0.041686 -0.011477 -0.008512 -0.021426 -0.179264 -0.192730 -0.009920 -0.001577 -0.019092 0.00000 -7.35838902e-01 -2.82227773e-01 -1.99321781e+00 2.48784784e+02 -1.22112705e+00 2.49993744e+02 -1.01941989e+01 6.75410439e+00 2.14155251e+02 -10.5416 -2.1600 -0.0007 0.0007 0.0008 4.3354 9.2030 11.6052 14.1409 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -8.5467 9.3946 13.9170 21.8573 22.5233 28.5896 31.2898 35.5272 46.0980 49.5261 59.4734 61.9512 69.0060 72.8273 81.8505 110.2958 128.4698 135.0814 140.9417 176.0562 191.6319 205.6523 218.5737 238.9905 246.4833 247.3489 250.1181 254.5217 258.5991 263.3411 271.1043 282.4488 286.3915 289.6684 322.3287 366.0724 384.5576 400.7345 416.1955 438.1244 463.1945 494.7606 523.9142 559.0257 598.2270 600.3301 617.5009 676.6305 694.2897 702.5369 703.7842 716.1431 743.2709 762.8677 771.1944 778.5324 803.3957 804.0268 810.3317 851.3704 860.4060 886.6498 909.5097 916.3037 931.8910 939.6656 946.5498 964.9418 974.5048 990.0242 993.8475 1007.8715 1025.4440 1030.9119 1050.5360 1055.3925 1066.9898 1074.9202 1077.5945 1096.5694 1101.8868 1102.2310 1103.5423 1108.5435 1130.7080 1136.3662 1137.4936 1152.8185 1168.3646 1171.8273 1185.1565 1200.8101 1226.7283 1240.5862 1260.9356 1264.4660 1271.1063 1277.4625 1284.3164 1287.2861 1308.5801 1350.0600 1357.8315 1360.3685 1362.8485 1363.8162 1370.5239 1385.5598 1387.9520 1388.8325 1389.8387 1394.2961 1431.5677 1437.9662 1444.9844 1452.8013 1455.2774 1457.2515 1457.5287 1469.1369 1472.2525 1475.3164 1476.2210 1476.9344 1477.7576 1484.3440 1489.7498 1493.0744 1496.1183 1497.1625 1595.8009 1612.7124 1622.5940 2935.5691 2954.1620 2957.4202 2977.4429 2979.5620 2986.8893 2987.6082 2988.7322 2989.5365 2992.9572 3003.0303 3009.6486 3016.4818 3020.4936 3035.0528 3054.5639 3072.5983 3075.2011 3083.9485 3086.2885 3088.4412 3097.0114 3097.9003 3100.6372 3102.7188 3115.0094 3117.8213 3131.8307 3142.8014 3161.2949 3546.9053 3560.6643 3.4281 4.2305 3.7720 3.3877 3.7457 3.7057 3.0903 3.4652 2.2381 2.6008 4.2740 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1.0992 1.1013 1.1015 1.1013 1.0855 1.0873 1.0910 1.0960 1.1014 1.0778 1.0776 0.0001 0.0002 0.0004 0.0010 0.0011 0.0018 0.0018 0.0026 0.0028 0.0038 0.0089 0.0096 0.0063 0.0102 0.0140 0.0259 0.0319 0.0420 0.0386 0.0650 0.0542 0.0644 0.0606 0.0491 0.0431 0.0517 0.0545 0.0546 0.0864 0.1159 0.1596 0.1406 0.1433 0.1307 0.2594 0.2875 0.3321 0.2661 0.3983 0.4754 0.1770 0.4538 0.5475 0.5857 0.9372 0.8388 1.3957 0.7826 1.1947 1.2630 0.5164 1.6081 0.6397 1.0480 0.6836 1.1375 0.4151 0.4143 0.4217 0.5366 0.9488 1.2565 1.0111 0.7108 1.3907 1.3080 1.3359 1.4479 0.7786 3.1012 0.7767 1.1171 1.2857 1.1000 2.8752 2.5100 2.1039 1.2406 3.2322 1.7011 1.5436 1.5163 1.5443 1.8201 1.0896 1.1197 1.1290 1.1680 1.7100 0.9377 0.9210 1.1816 2.2255 1.5060 1.0564 1.0598 1.0794 1.2475 1.2799 1.2915 1.3580 1.3225 1.7120 1.4242 1.3760 1.3768 1.3517 1.5882 1.4386 1.4313 1.4401 2.7826 1.3210 1.7888 2.2843 1.5157 1.2996 1.3036 1.3036 1.3452 1.3936 1.3513 1.3550 1.5787 1.3454 2.2471 1.4102 1.4320 1.4295 2.8280 9.0280 9.3578 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